1-(2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 483470
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H21N3O3S/c1-13-4-2-3-5-15(13)25-14-6-9-20(10-7-14)17(23)12-21-11-8-16(22)19-18(21)24/h2-5,8,11,14H,6-7,9-10,12H2,1H3,(H,19,22,24)
• InChIKey: PGKGPLUPVXEXEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-3H-pyrimidine-2,4-dione
• 别名: 1-(2-{4-[(2-methylphenyl)thio]-1-piperidinyl}-2-oxoethyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.746826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2307186
• LogD (pH = 7.4): 1.2288154
• Log P: 1.2307429
• 摩尔折射率: 97.9857 cm^3
• 极化性: 37.34445 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.39
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 4